DOI

The generalized valence bond method is extended for use in electronic structure calculations of two‐atomic molecules made up of the heavy atoms. By applying a purely numerical Hartree–Fock (HF) or Dirac–Hartree–Fock (DHF) basis set, we were able to efficiently produce the potential curves for a large range of the interatomic distances. The configuration interaction and nonorthogonal basis sets are used to obtain an accurate solution for the realistic molecular systems. Adaptation for parallelism allows the simulation to be partitioned and carried out on the coupled multiprocessor network (SP‐2) at the NIST. Calculations have been performed for Na2 and In2 quasi‐molecules in excited states. © 1995 John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)307-312
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume56
Issue number29 S
DOIs
StatePublished - 1 Jan 1995

    Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

ID: 49960935